General Characteristics
2D structure
NatID 186
Common Name Undefined (ref 2 a)
Molecular Formula C19H25O8-
Chemical Class Fatty Acyls > Fatty alcohol esters
Molecular Weight 381.155 g/mol
Other names

 

Representations
Smiles CC1=C[C@H]2OC(=O)C[C-]2[C@H](OC(=O)C(=CCO)CO)C[C@@]2(C)O[C@@H]2C[C@@H]1O
Inchi InChI=1S/C19H25O8/c1-10-5-14-12(6-17(23)25-14)15(26-18(24)11(9-21)3-4-20)8-19(2)16(27-19)7-13(10)22/h3,5,13-16,20-22H,4,6-9H2,1-2H3/q-1/t13-,14+,15+,16+,19+/m0/s1
Inchi Key MBMQTHRHNSGTRL-YAFCLFEMSA-N
3D Structure

 

Calculated Properties
clogP -0.04
TPSA 125.82
HBD 3
HBA 8
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 27
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9847 Schkuhria pinnata No High Pacciaroni, A. D. V., Sosa, V. E., Espinar, L. A., & Oberti, J. C. (1995). Sesquiterpene lactones from Schkuhria pinnata. Phytochemistry, 39(1), 127–131. https://doi.org/10.1016/0031-9422(94)00914-f

 

Bioassay ID NPASS ID Target Activity type Activity